7RFS
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 98 |
| Detector technology | PIXEL |
| Collection date | 2021-02-02 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.200, 53.030, 45.680 |
| Unit cell angles | 90.00, 102.52, 90.00 |
Refinement procedure
| Resolution | 55.740 - 1.910 |
| R-factor | 0.2175 |
| Rwork | 0.215 |
| R-free | 0.26040 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.740 | 2.120 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Number of reflections | 13776 | 689 |
| <I/σ(I)> | 10.7 | |
| Completeness [%] | 66.1 | |
| Redundancy | 3.4 | |
| CC(1/2) | 0.997 | 0.493 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 25.0% w/v PEG1500, 0.1 M MIB, pH 6.0 |
